1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone

C14H11BrF3NO — CID 11810121

IUPAC1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1c(C(=O)C(F)(F)F)cc(Br)c2ccccc12
InChIInChI=1S/C14H11BrF3NO/c1-19(2)12-9-6-4-3-5-8(9)11(15)7-10(12)13(20)14(16,17)18/h3-7H,1-2H3
InChIKeyKOMLNJFVDLSWQY-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.41
Rot. Bonds2

About 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone

1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 11810121) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone
PubChem CID11810121
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1c(C(=O)C(F)(F)F)cc(Br)c2ccccc12
InChIInChI=1S/C14H11BrF3NO/c1-19(2)12-9-6-4-3-5-8(9)11(15)7-10(12)13(20)14(16,17)18/h3-7H,1-2H3
InChIKeyKOMLNJFVDLSWQY-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone
CID 100981810
1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone
CID 2327126
1-[2-amino-5-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
CID 100939394
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
CID 164894789
1-(1-acetylindol-3-yl)-2,2,2-trifluoroethanone
CID 2174852
1-[4-(dimethylamino)-3-fluorophenyl]-2,2,2-trifluoroethanone
CID 83388961
1-[3-bromo-2-(dimethylamino)phenyl]ethanone
CID 155738000
4-(dimethylamino)-8-(trifluoromethyl)quinoline-3-carbohydrazide
CID 43826491

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone (CID 11810121) is 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone is CN(C)c1c(C(=O)C(F)(F)F)cc(Br)c2ccccc12.
What is the InChIKey of 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is KOMLNJFVDLSWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-19(2)12-9-6-4-3-5-8(9)11(15)7-10(12)13(20)14(16,17)18/h3-7H,1-2H3.
What are the key properties of 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone?
1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 346.15 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(dimethylamino)naphthalen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).